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{
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"results": [
{
"id": "mp-24796",
"created_at": "2022-09-04T14:42:46.751414Z",
"structure_string": "Rb3 B12 H12 Br1\n1.0\n4.904879 -5.178812 0.000000\n4.904879 5.178812 0.000000\n-0.563166 0.000000 7.110610\nRb B H Br\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.119973 0.841999 0.119973 B\n0.880027 0.158001 0.880027 B\n0.158001 0.880027 0.880027 B\n0.880027 0.880027 0.158001 B\n0.058112 0.058112 0.229516 B\n0.229516 0.058112 0.058112 B\n0.058112 0.229516 0.058112 B\n0.941888 0.770484 0.941888 B\n0.941888 0.941888 0.770484 B\n0.770484 0.941888 0.941888 B\n0.119973 0.119973 0.841999 B\n0.841999 0.119973 0.119973 B\n0.793690 0.793690 0.269396 H\n0.269396 0.793690 0.793690 H\n0.793690 0.269396 0.793690 H\n0.206310 0.730604 0.206310 H\n0.900510 0.900510 0.607353 H\n0.607353 0.900510 0.900510 H\n0.900510 0.607353 0.900510 H\n0.099490 0.392647 0.099490 H\n0.099490 0.099490 0.392647 H\n0.392647 0.099490 0.099490 H\n0.206310 0.206310 0.730604 H\n0.730604 0.206310 0.206310 H\n0.500000 0.500000 0.500000 Br\n",
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],
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"volume": 361.23955506608957,
"volume_molar": 7.7694123167420095,
"formula_full": "Rb3 B12 H12 Br1",
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"updated_at": "2021-11-28T01:35:49.343000Z",
"spacegroup": 166
},
{
"id": "mp-24798",
"created_at": "2022-09-04T14:48:06.638876Z",
"structure_string": "Rb3 B12 H12 Cl1\n1.0\n4.865342 -5.113239 0.000000\n4.865342 5.113239 0.000000\n-0.508425 0.000000 7.039764\nRb B H Cl\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.121327 0.839926 0.121327 B\n0.878673 0.160074 0.878673 B\n0.160074 0.878673 0.878673 B\n0.878673 0.878673 0.160074 B\n0.057973 0.057973 0.231551 B\n0.231551 0.057973 0.057973 B\n0.057973 0.231551 0.057973 B\n0.942027 0.768449 0.942027 B\n0.942027 0.942027 0.768449 B\n0.768449 0.942027 0.942027 B\n0.121327 0.121327 0.839926 B\n0.839926 0.121327 0.121327 B\n0.790954 0.790954 0.272273 H\n0.272273 0.790954 0.790954 H\n0.790954 0.272273 0.790954 H\n0.209046 0.727727 0.209046 H\n0.900676 0.900676 0.604138 H\n0.604138 0.900676 0.900676 H\n0.900676 0.604138 0.900676 H\n0.099324 0.395862 0.099324 H\n0.099324 0.099324 0.395862 H\n0.395862 0.099324 0.099324 H\n0.209046 0.209046 0.727727 H\n0.727727 0.209046 0.209046 H\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"Cl"
],
"chemical_system": "B-Cl-H-Rb",
"density": 2.056007122314881,
"density_atomic": 0.07993932360004959,
"volume": 350.2656607415006,
"volume_molar": 7.5333896870704375,
"formula_full": "Rb3 B12 H12 Cl1",
"formula_reduced": "Rb3B12H12Cl",
"formula_anonymous": "AB3C12D12",
"energy": -139.85397471000002,
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"band_gap": 4.954000000000001,
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"updated_at": "2021-11-28T01:38:29.268000Z",
"spacegroup": 166
},
{
"id": "mp-24241",
"created_at": "2022-09-04T14:40:30.972441Z",
"structure_string": "Rb3 B12 H12 I1\n1.0\n4.965535 -5.236705 0.000000\n4.965535 5.236705 0.000000\n-0.557149 0.000000 7.195081\nRb B H I\n3 12 12 1\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.118639 0.843559 0.118639 B\n0.881361 0.156441 0.881361 B\n0.156441 0.881361 0.881361 B\n0.881361 0.881361 0.156441 B\n0.057386 0.057386 0.227266 B\n0.227266 0.057386 0.057386 B\n0.057386 0.227266 0.057386 B\n0.942614 0.772734 0.942614 B\n0.942614 0.942614 0.772734 B\n0.772734 0.942614 0.942614 B\n0.118639 0.118639 0.843559 B\n0.843559 0.118639 0.118639 B\n0.796203 0.796203 0.267268 H\n0.267268 0.796203 0.796203 H\n0.796203 0.267268 0.796203 H\n0.203797 0.732732 0.203797 H\n0.902323 0.902323 0.611231 H\n0.611231 0.902323 0.902323 H\n0.902323 0.611231 0.902323 H\n0.097677 0.388769 0.097677 H\n0.097677 0.097677 0.388769 H\n0.388769 0.097677 0.097677 H\n0.203797 0.203797 0.732732 H\n0.732732 0.203797 0.203797 H\n0.500000 0.500000 0.500000 I\n",
"nsites": 28,
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"elements": [
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"B",
"H",
"I"
],
"chemical_system": "B-H-I-Rb",
"density": 2.330399327824287,
"density_atomic": 0.07482869846980887,
"volume": 374.1879863284961,
"volume_molar": 8.047902587039854,
"formula_full": "Rb3 B12 H12 I1",
"formula_reduced": "Rb3B12H12I",
"formula_anonymous": "AB3C12D12",
"energy": -138.42664951,
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"updated_at": "2021-11-28T01:35:06.467000Z",
"spacegroup": 166
},
{
"id": "mp-1197795",
"created_at": "2022-09-04T14:48:06.472791Z",
"structure_string": "Rb8 B40 H100 N20\n1.0\n9.092910 0.000000 0.000000\n0.000000 14.444120 0.000000\n0.000000 0.000000 14.445495\nRb B H N\n8 40 100 20\ndirect\n0.986609 0.841855 0.570609 Rb\n0.513391 0.658145 0.070609 Rb\n0.486609 0.158145 0.429391 Rb\n0.013391 0.341855 0.929391 Rb\n0.013391 0.158145 0.429391 Rb\n0.486609 0.341855 0.929391 Rb\n0.513391 0.841855 0.570609 Rb\n0.986609 0.658145 0.070609 Rb\n0.250000 0.659986 0.684680 B\n0.250000 0.840014 0.184680 B\n0.750000 0.340014 0.315320 B\n0.750000 0.159986 0.815320 B\n0.250000 0.538995 0.912141 B\n0.250000 0.961005 0.412141 B\n0.750000 0.461005 0.087859 B\n0.750000 0.038995 0.587859 B\n0.149312 0.680097 0.781808 B\n0.350688 0.819903 0.281808 B\n0.649312 0.319903 0.218192 B\n0.850688 0.180097 0.718192 B\n0.850688 0.319903 0.218192 B\n0.649312 0.180097 0.718192 B\n0.350688 0.680097 0.781808 B\n0.149312 0.819903 0.281808 B\n0.149217 0.568106 0.722184 B\n0.350783 0.931894 0.222184 B\n0.649217 0.431894 0.277816 B\n0.850783 0.068106 0.777816 B\n0.850783 0.431894 0.277816 B\n0.649217 0.068106 0.777816 B\n0.350783 0.568106 0.722184 B\n0.149217 0.931894 0.222184 B\n0.250000 0.495918 0.802385 B\n0.250000 0.004082 0.302385 B\n0.750000 0.504082 0.197615 B\n0.750000 0.995918 0.697615 B\n0.107756 0.574972 0.844428 B\n0.392244 0.925028 0.344428 B\n0.607756 0.425028 0.155572 B\n0.892244 0.074972 0.655572 B\n0.892244 0.425028 0.155572 B\n0.607756 0.074972 0.655572 B\n0.392244 0.574972 0.844428 B\n0.107756 0.925028 0.344428 B\n0.250000 0.653964 0.886407 B\n0.250000 0.846036 0.386407 B\n0.750000 0.346036 0.113593 B\n0.750000 0.153964 0.613593 B\n0.250000 0.699297 0.611443 H\n0.250000 0.800703 0.111443 H\n0.750000 0.300703 0.388557 H\n0.750000 0.199297 0.888557 H\n0.250000 0.500542 0.985828 H\n0.250000 0.999458 0.485828 H\n0.750000 0.499458 0.014172 H\n0.750000 0.000542 0.514172 H\n0.061100 0.742480 0.783645 H\n0.438900 0.757520 0.283645 H\n0.561100 0.257520 0.216355 H\n0.938900 0.242480 0.716355 H\n0.938900 0.257520 0.216355 H\n0.561100 0.242480 0.716355 H\n0.438900 0.742480 0.783645 H\n0.061100 0.757520 0.283645 H\n0.060396 0.532292 0.671499 H\n0.439604 0.967708 0.171499 H\n0.560396 0.467708 0.328501 H\n0.939604 0.032292 0.828501 H\n0.939604 0.467708 0.328501 H\n0.560396 0.032292 0.828501 H\n0.439604 0.532292 0.671499 H\n0.060396 0.967708 0.171499 H\n0.250000 0.413444 0.789346 H\n0.250000 0.086556 0.289346 H\n0.750000 0.586556 0.210654 H\n0.750000 0.913444 0.710654 H\n0.982989 0.561693 0.869446 H\n0.517011 0.938307 0.369446 H\n0.482989 0.438307 0.130554 H\n0.017011 0.061693 0.630554 H\n0.017011 0.438307 0.130554 H\n0.482989 0.061693 0.630554 H\n0.517011 0.561693 0.869446 H\n0.982989 0.938307 0.369446 H\n0.250000 0.710157 0.948407 H\n0.250000 0.789843 0.448407 H\n0.750000 0.289843 0.051593 H\n0.750000 0.210157 0.551593 H\n0.087373 0.661859 0.423032 H\n0.412627 0.838141 0.923032 H\n0.587373 0.338141 0.576968 H\n0.912627 0.161859 0.076968 H\n0.912627 0.338141 0.576968 H\n0.587373 0.161859 0.076968 H\n0.412627 0.661859 0.423032 H\n0.087373 0.838141 0.923032 H\n0.952641 0.588132 0.435610 H\n0.547359 0.911868 0.935610 H\n0.452641 0.411868 0.564390 H\n0.047359 0.088132 0.064390 H\n0.047359 0.411868 0.564390 H\n0.452641 0.088132 0.064390 H\n0.547359 0.588132 0.435610 H\n0.952641 0.911868 0.935610 H\n0.061578 0.611347 0.523570 H\n0.438422 0.888653 0.023570 H\n0.561578 0.388653 0.476430 H\n0.938422 0.111347 0.976430 H\n0.938422 0.388653 0.476430 H\n0.561578 0.111347 0.976430 H\n0.438422 0.611347 0.523570 H\n0.061578 0.888653 0.023570 H\n0.750000 0.843024 0.371939 H\n0.750000 0.656976 0.871939 H\n0.250000 0.156976 0.628061 H\n0.250000 0.343024 0.128061 H\n0.839429 0.752348 0.412600 H\n0.660571 0.747652 0.912600 H\n0.339429 0.247652 0.587400 H\n0.160571 0.252348 0.087400 H\n0.160571 0.247652 0.587400 H\n0.339429 0.252348 0.087400 H\n0.660571 0.752348 0.412600 H\n0.839429 0.747652 0.912600 H\n0.839905 0.670310 0.691237 H\n0.660095 0.829690 0.191237 H\n0.339905 0.329690 0.308763 H\n0.160095 0.170310 0.808763 H\n0.160095 0.329690 0.308763 H\n0.339905 0.170310 0.808763 H\n0.660095 0.670310 0.691237 H\n0.839905 0.829690 0.191237 H\n0.750000 0.650364 0.595065 H\n0.750000 0.849636 0.095065 H\n0.250000 0.349636 0.404935 H\n0.250000 0.150364 0.904935 H\n0.160472 0.958922 0.734146 H\n0.339528 0.541078 0.234146 H\n0.660472 0.041078 0.265854 H\n0.839528 0.458922 0.765854 H\n0.839528 0.041078 0.265854 H\n0.660472 0.458922 0.765854 H\n0.339528 0.958922 0.734146 H\n0.160472 0.541078 0.234146 H\n0.250000 0.862289 0.755995 H\n0.250000 0.637711 0.255995 H\n0.750000 0.137711 0.244005 H\n0.750000 0.362289 0.744005 H\n0.008105 0.640273 0.468318 N\n0.491895 0.859727 0.968318 N\n0.508105 0.359727 0.531682 N\n0.991895 0.140273 0.031682 N\n0.991895 0.359727 0.531682 N\n0.508105 0.140273 0.031682 N\n0.491895 0.640273 0.468318 N\n0.008105 0.859727 0.968318 N\n0.750000 0.794260 0.423149 N\n0.750000 0.705740 0.923149 N\n0.250000 0.205740 0.576851 N\n0.250000 0.294260 0.076851 N\n0.750000 0.690253 0.653487 N\n0.750000 0.809747 0.153487 N\n0.250000 0.309747 0.346513 N\n0.250000 0.190253 0.846513 N\n0.250000 0.920259 0.715209 N\n0.250000 0.579741 0.215209 N\n0.750000 0.079741 0.284791 N\n0.750000 0.420259 0.784791 N\n",
"nsites": 168,
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"elements": [
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"N"
],
"chemical_system": "B-H-N-Rb",
"density": 1.3103174239494688,
"density_atomic": 0.08854883934847065,
"volume": 1897.2580695141723,
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"formula_full": "Rb8 B40 H100 N20",
"formula_reduced": "Rb2B10(H5N)5",
"formula_anonymous": "A2B5C10D25",
"energy": -841.2801189400001,
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"band_gap": 3.8973,
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"updated_at": "2021-11-28T01:38:25.702000Z",
"spacegroup": 62
},
{
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}